1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

C23H29FN2O3 — CID 87013325

IUPAC1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN2O3/c1-2-23(28)18-4-10-22(11-5-18)29-17-21(27)16-25-12-3-13-26(15-14-25)20-8-6-19(24)7-9-20/h4-11,21,27H,2-3,12-17H2,1H3
InChIKeyYUEUKGVHVGOORT-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.37
Rot. Bonds8

About 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 87013325) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID87013325
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN2O3/c1-2-23(28)18-4-10-22(11-5-18)29-17-21(27)16-25-12-3-13-26(15-14-25)20-8-6-19(24)7-9-20/h4-11,21,27H,2-3,12-17H2,1H3
InChIKeyYUEUKGVHVGOORT-UHFFFAOYSA-N
XLogP3.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324
1-[4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 1094949
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
CID 92856641
1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 24613914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (CID 87013325) is 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CN2CCCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is YUEUKGVHVGOORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-2-23(28)18-4-10-22(11-5-18)29-17-21(27)16-25-12-3-13-26(15-14-25)20-8-6-19(24)7-9-20/h4-11,21,27H,2-3,12-17H2,1H3.
What are the key properties of 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 400.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 87013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).